2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid

C31H41N11O14S2 — CID 45484062

IUPAC2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid
SMILESNC(=O)C[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CSSC[C@H](C(N)=O)NC1=O
InChIInChI=1S/C31H41N11O14S2/c32-16-11-57-58-12-19(26(34)49)39-29(52)17(6-21(33)44)38-30(53)20-5-15(43)10-41(20)23(46)9-36-31(54)25(13-2-1-3-14(4-13)42(55)56)40-22(45)8-35-28(51)18(7-24(47)48)37-27(16)50/h1-4,15-20,25,43H,5-12,32H2,(H2,33,44)(H2,34,49)(H,35,51)(H,36,54)(H,37,50)(H,38,53)(H,39,52)(H,40,45)(H,47,48)/t15-,16-,17+,18-,19-,20+,25+/m1/s1
InChIKeyPXUCJLOARYYNFR-VJZRQGKXSA-N
MW855.87 g/mol
LogP-6.04
Rot. Bonds7

About 2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid

2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid (PubChem CID 45484062) has the molecular formula C31H41N11O14S2 and a molecular weight of 855.87 g/mol. Its IUPAC name is 2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid
PubChem CID45484062
Molecular FormulaC31H41N11O14S2
Molecular Weight855.87 g/mol
Exact Mass855.23
IUPAC Name2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid
SMILESNC(=O)C[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CSSC[C@H](C(N)=O)NC1=O
InChIInChI=1S/C31H41N11O14S2/c32-16-11-57-58-12-19(26(34)49)39-29(52)17(6-21(33)44)38-30(53)20-5-15(43)10-41(20)23(46)9-36-31(54)25(13-2-1-3-14(4-13)42(55)56)40-22(45)8-35-28(51)18(7-24(47)48)37-27(16)50/h1-4,15-20,25,43H,5-12,32H2,(H2,33,44)(H2,34,49)(H,35,51)(H,36,54)(H,37,50)(H,38,53)(H,39,52)(H,40,45)(H,47,48)/t15-,16-,17+,18-,19-,20+,25+/m1/s1
InChIKeyPXUCJLOARYYNFR-VJZRQGKXSA-N
XLogP-6.04
TPSA407.78 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.87
LogP ≤ 5-6.04
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid?
The IUPAC name of 2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid (CID 45484062) is 2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid.
What is the SMILES notation for 2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid?
The canonical SMILES for 2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid is NC(=O)C[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CSSC[C@H](C(N)=O)NC1=O.
What is the InChIKey of 2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid?
The InChIKey is PXUCJLOARYYNFR-VJZRQGKXSA-N. The full InChI is InChI=1S/C31H41N11O14S2/c32-16-11-57-58-12-19(26(34)49)39-29(52)17(6-21(33)44)38-30(53)20-5-15(43)10-41(20)23(46)9-36-31(54)25(13-2-1-3-14(4-13)42(55)56)40-22(45)8-35-28(51)18(7-24(47)48)37-27(16)50/h1-4,15-20,25,43H,5-12,32H2,(H2,33,44)(H2,34,49)(H,35,51)(H,36,54)(H,37,50)(H,38,53)(H,39,52)(H,40,45)(H,47,48)/t15-,16-,17+,18-,19-,20+,25+/m1/s1.
What are the key properties of 2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid?
2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid has a molecular weight of 855.87 g/mol, XLogP of -6.04, 7 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,12R,15S,20S,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-(3-nitrophenyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid is sourced from PubChem (CID 45484062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).